3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine

C22H25FN4OS — CID 40810237

IUPAC3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)cc1F
InChIInChI=1S/C22H25FN4OS/c1-15-6-3-4-8-19(15)27-21(17-7-5-11-24-13-17)25-26-22(27)29-14-16-9-10-20(28-2)18(23)12-16/h5,7,9-13,15,19H,3-4,6,8,14H2,1-2H3/t15-,19+/m0/s1
InChIKeyVFLIVQZSQIUFOC-HNAYVOBHSA-N
MW412.53 g/mol
LogP5.53
Rot. Bonds6

About 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine

3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 40810237) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID40810237
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)cc1F
InChIInChI=1S/C22H25FN4OS/c1-15-6-3-4-8-19(15)27-21(17-7-5-11-24-13-17)25-26-22(27)29-14-16-9-10-20(28-2)18(23)12-16/h5,7,9-13,15,19H,3-4,6,8,14H2,1-2H3/t15-,19+/m0/s1
InChIKeyVFLIVQZSQIUFOC-HNAYVOBHSA-N
XLogP5.53
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 40856814
2-(5-bromo-2-methoxyphenyl)-4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 98419038
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4683830
3-[5-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 98927768
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
1-(1,3-benzodioxol-5-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2612914
3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922172
4-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 97092288
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40898036
2-ethyl-7-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51513548

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine (CID 40810237) is 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine is COc1ccc(CSc2nnc(-c3cccnc3)n2[C@@H]2CCCC[C@@H]2C)cc1F.
What is the InChIKey of 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is VFLIVQZSQIUFOC-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15-6-3-4-8-19(15)27-21(17-7-5-11-24-13-17)25-26-22(27)29-14-16-9-10-20(28-2)18(23)12-16/h5,7,9-13,15,19H,3-4,6,8,14H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine?
3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 412.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 40810237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).